Detailed information for compound 1718571

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.504 | Formula: C23H26N8O4
  • H donors: 0 H acceptors: 6 LogP: 1.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)C(=O)c1cc(ccc1[N+](=O)[O-])N1CCN(CC1)C(=O)n1nnc2c1cccc2
  • InChi: 1S/C23H26N8O4/c1-26-8-10-28(11-9-26)22(32)18-16-17(6-7-20(18)31(34)35)27-12-14-29(15-13-27)23(33)30-21-5-3-2-4-19(21)24-25-30/h2-7,16H,8-15H2,1H3
  • InChiKey: JJDHTCVOKYLIEN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens monoglyceride lipase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania major monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma cruzi monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania infantum monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium tuberculosis Possible lysophospholipase Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma brucei gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania donovani monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma brucei monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein Get druggable targets OG5_127037 All targets in OG5_127037
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans lysophospholipase Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania mexicana monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium vivax PST-A protein Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis valacyclovir hydrolase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania braziliensis monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum esterase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma brucei monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma brucei gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum esterase, putative monoglyceride lipase 303 aa 254 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0103 0.3041 0.1206
Mycobacterium ulcerans hypothetical protein 0.0084 0.2086 0.2086
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0138 0.4798 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.2086 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.2086 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2086 0.5
Mycobacterium ulcerans hypothetical protein 0.0078 0.1769 0.1769
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.2086 0.5
Leishmania major monoglyceride lipase, putative 0.0084 0.2086 0.1046
Plasmodium falciparum acyl-CoA synthetase 0.0138 0.4798 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0241 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2086 0.5
Schistosoma mansoni acetolactate synthase 0.0206 0.8231 0.5
Loa Loa (eye worm) ILVBL protein 0.0146 0.5202 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.2086 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0084 0.2086 0.2086
Mycobacterium ulcerans hypothetical protein 0.0241 1 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0138 0.4798 0.4798
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0241 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.2086 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.2086 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0241 1 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0241 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.2086 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0138 0.4798 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2086 0.5
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0241 1 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0241 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2086 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.2086 0.5
Schistosoma mansoni acetolactate synthase 0.0206 0.8231 0.5
Mycobacterium ulcerans lysophospholipase 0.0084 0.2086 0.2086
Mycobacterium ulcerans acetolactate synthase 0.0138 0.4798 0.4798
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0138 0.4798 0.4798
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2086 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 141 nM Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured after 10 mins by liquid scintillation counting ChEMBL. 23036333
Inhibition (binding) = 40 % Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubated for 30 mins before [3H]-2-OG addition measured at 10'-5 M after 10 mins by liquid scintillation counting ChEMBL. 23036333

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.